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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2/aug-cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 16 7 allene propyne 10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 33 49 Cyclobutene 1,3-Butadiene -16
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 45 49 Cyclobutene 1,3-Butadiene -4
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -43 -42 Methylenecyclopropane 1-Methylcyclopropene -1
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 69 82 1-Methylcyclopropene 1,2-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 27 17 1,2-Butadiene 2-Butyne 11
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 8 -3 1,2-Butadiene 1-Butyne 11
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 55 51 1,2-Butadiene 1,3-Butadiene 4
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 43 51 1,2-Butadiene 1,3-Butadiene -8
C3H6O sketch of Oxetane sketch of Propanal 116 110 Oxetane Propanal 6
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -11